ChemSpider 2D Image | Cinnamaldehyde | C9H8O


  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID553117
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cinnamaldehyde [Wiki]
(2E)-3-Phenylacrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-Phenylacrylaldehyde [ACD/IUPAC Name]
(2E)-3-Phénylacrylaldéhyde [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96320_FLUKA [DBID]
AI3-00473 [DBID]
AI3-33275 [DBID]
AIDS097032 [DBID]
AIDS-097032 [DBID]
BRN 0605737 [DBID]
BRN 1071571 [DBID]
C00903 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 246.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.83
ACD/KOC (pH 5.5): 216.22
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.83
ACD/KOC (pH 7.4): 216.22
Polar Surface Area: 17 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 127.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.82
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.5 deg C
    BP  (exp database):  246 deg C
    VP  (exp database):  2.89E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2150
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1420 mg/L (25 deg C)
        Exper. Ref:  VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3373.9 mg/L
    Wat Sol (Exper. database match) =  1420.00
       Exper. Ref:  VALVANI,SC ET AL. (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   3.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0973
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7838
   Biowin6 (MITI Non-Linear Model):   0.8920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5526
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8872 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.4712 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.1
      Log Koc:  2.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.763 (BCF = 5.794)
       log Kow used: 1.90 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1993  hours   (83.02 days)
    Half-Life from Model Lake : 2.183E+004  hours   (909.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           5.13         1000       
   Water     32.4            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 423 hr


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